Iron in PDB 3rne: Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant

The structure of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant, PDB code: 3rne was solved by G.Gucinski, W.J.Song, S.J.Lippard, M.H.Sazinsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.75 / 2.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.984, 182.984, 67.976, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 23.4

The binding sites of Iron atom in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant (pdb code 3rne). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant, PDB code: 3rne:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:38.4 occ:1.00 O A:OH502 2.0 36.5 1.0 OE2 A:GLU134 2.1 34.3 1.0 OE2 A:GLU197 2.1 44.7 1.0 O A:OH501 2.2 30.3 1.0 OE2 A:GLU231 2.3 48.7 1.0 NE2 A:HIS234 2.3 31.2 1.0 FE A:FE500 2.9 34.2 1.0 CD A:GLU197 3.0 43.9 1.0 CD A:GLU134 3.0 29.9 1.0 CD A:GLU231 3.1 48.5 1.0 CE1 A:HIS234 3.2 35.8 1.0 OE1 A:GLU134 3.3 27.8 1.0 CD2 A:HIS234 3.4 33.0 1.0 OE1 A:GLU231 3.4 49.8 1.0 CG A:GLU197 3.5 41.5 1.0 O A:HOH503 3.7 44.8 1.0 OE1 A:GLU197 4.0 46.1 1.0 O A:HOH536 4.1 30.9 1.0 O A:HOH504 4.3 39.1 1.0 ND1 A:HIS234 4.4 35.9 1.0 OE1 A:GLU104 4.4 41.1 1.0 CG A:GLU134 4.5 28.3 1.0 CG A:HIS234 4.5 34.8 1.0 CG A:GLU231 4.5 43.2 1.0 ND1 A:HIS137 4.5 31.9 1.0 CE1 A:HIS137 4.7 35.8 1.0 CB A:GLU197 4.8 43.3 1.0

Iron binding site 2 out of 2 in the Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Toluene/O-Xylene Monooxygenase Hydroxylase T201S/I276E Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:34.2 occ:1.00 OE1 A:GLU134 2.0 27.8 1.0 OE1 A:GLU104 2.1 41.1 1.0 ND1 A:HIS137 2.1 31.9 1.0 O A:OH502 2.2 36.5 1.0 O A:HOH536 2.2 30.9 1.0 O A:OH501 2.5 30.3 1.0 FE A:FE499 2.9 38.4 1.0 CD A:GLU134 3.0 29.9 1.0 CE1 A:HIS137 3.0 35.8 1.0 CD A:GLU104 3.1 38.7 1.0 CG A:HIS137 3.2 33.0 1.0 OE2 A:GLU134 3.3 34.3 1.0 OE2 A:GLU104 3.4 37.0 1.0 CB A:HIS137 3.6 32.9 1.0 OE1 A:GLU231 4.1 49.8 1.0 NE2 A:HIS137 4.2 33.5 1.0 CD2 A:HIS137 4.3 34.3 1.0 CG A:GLU134 4.4 28.3 1.0 OE2 A:GLU231 4.4 48.7 1.0 O A:HOH504 4.5 39.1 1.0 CG A:GLU104 4.5 33.1 1.0 NE2 A:HIS234 4.6 31.2 1.0 CG2 A:ILE227 4.6 36.3 1.0 CD A:GLU231 4.7 48.5 1.0 CE1 A:HIS234 4.7 35.8 1.0 CA A:GLU134 4.7 29.5 1.0 CB A:GLU104 4.8 30.1 1.0 OE2 A:GLU197 4.8 44.7 1.0 CB A:GLU134 4.8 28.4 1.0

W.J.Song, G.Gucinski, M.H.Sazinsky, S.J.Lippard. Tracking A Defined Route For O2 Migration in A Dioxygen-Activating Diiron Enzyme. Proc.Natl.Acad.Sci.Usa V. 108 14795 2011.
ISSN: ISSN 0027-8424
PubMed: 21859951
DOI: 10.1073/PNAS.1106514108